| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002616 | 2 |
|
386.865 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H19ClN6O3S/c15-14-19-11(16)8-12(20-14)21(5-18-8)13-10(23)9(22)7(24-13)4-25-6-1-2-17-3-6/h5-7,9-10,13,17,22-23H,1-4H2,(H2,16,19,20)/t6-,7+,9+,10+,13+/m0/s1 |
| InChI Key | CCGNITMZESBAEB-WFMPWKQPSA-N |
| SMILES | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H19ClN6O3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.224 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 131.340 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 36000.0 | nM | Inhibition of human recombinant DNMT1 | CHEMBL1151876 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | > | 45000.0 | nM | Inhibition of human recombinant DNMT3b2 | CHEMBL1151876 |